tert-butyl N-[(2S)-1-fluoro-3-(6-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)propan-2-yl]carbamate

C17H22F2N2O3 — CID 170603919

IUPACtert-butyl N-[(2S)-1-fluoro-3-(6-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CF)CN1CCc2cc(F)ccc2C1=O
InChIInChI=1S/C17H22F2N2O3/c1-17(2,3)24-16(23)20-13(9-18)10-21-7-6-11-8-12(19)4-5-14(11)15(21)22/h4-5,8,13H,6-7,9-10H2,1-3H3,(H,20,23)/t13-/m1/s1
InChIKeyYCVOSXSRMSYDHR-CYBMUJFWSA-N
MW340.37 g/mol
LogP2.69
Rot. Bonds4

About tert-butyl N-[(2S)-1-fluoro-3-(6-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)propan-2-yl]carbamate

tert-butyl N-[(2S)-1-fluoro-3-(6-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)propan-2-yl]carbamate (PubChem CID 170603919) has the molecular formula C17H22F2N2O3 and a molecular weight of 340.37 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-fluoro-3-(6-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-fluoro-3-(6-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)propan-2-yl]carbamate
PubChem CID170603919
Molecular FormulaC17H22F2N2O3
Molecular Weight340.37 g/mol
Exact Mass340.16
IUPAC Nametert-butyl N-[(2S)-1-fluoro-3-(6-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CF)CN1CCc2cc(F)ccc2C1=O
InChIInChI=1S/C17H22F2N2O3/c1-17(2,3)24-16(23)20-13(9-18)10-21-7-6-11-8-12(19)4-5-14(11)15(21)22/h4-5,8,13H,6-7,9-10H2,1-3H3,(H,20,23)/t13-/m1/s1
InChIKeyYCVOSXSRMSYDHR-CYBMUJFWSA-N
XLogP2.69
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.37
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[(2S)-1-fluoro-3-(6-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)propan-2-yl]carbamate with MolForge

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Related Compounds

2-(2-aminoethyl)-6-fluoro-3,4-dihydroisoquinolin-1-one
CID 82279729
2-(7-fluoro-1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)acetic acid
CID 115041933
tert-butyl N-[(2S)-1-[2-[1-(cyclopropylmethyl)-7-[(2R)-2-(4-fluoroimidazol-1-yl)propoxy]indol-2-yl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-6-yl]-3-fluoropropan-2-yl]carbamate
CID 170604270
tert-butyl N-[2-methyl-1-(1-oxo-3,4-dihydroisoquinolin-2-yl)propan-2-yl]carbamate
CID 46942049
tert-butyl N-[(2S)-1-(5-fluoro-6-methyl-2,3-dihydroindol-1-yl)propan-2-yl]carbamate
CID 70159519
tert-butyl N-[(2R)-1-(1,3-dioxoisoindol-2-yl)-3-(4-fluorophenyl)propan-2-yl]carbamate
CID 69164075
tert-butyl N-[1-[5-fluoro-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]propan-2-yl]carbamate
CID 22612719
tert-butyl N-[(2S)-1-[2-[1-(cyclopropylmethyl)-5-fluoro-7-hydroxyindol-2-yl]-3-methyl-8-oxo-5,6-dihydroimidazo[4,5-b][1,6]naphthyridin-7-yl]-3-fluoropropan-2-yl]carbamate
CID 170604372
tert-butyl N-[1-[2-[1-(cyclopropylmethyl)-6-(4-methoxypiperidin-1-yl)indol-2-yl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-6-yl]-3-fluoropropan-2-yl]carbamate
CID 170344191
tert-butyl N-[(1S)-2-(azetidin-1-yl)-1-(2,4-difluorophenyl)ethyl]carbamate
CID 125497588
tert-butyl 4-(5-fluoro-2,3-dihydroindol-1-yl)-3-[[(2S)-2-[(3-methoxybenzoyl)amino]-4,4-dimethylpentanoyl]amino]butanoate
CID 69196088
tert-butyl N-[1-(1,3-dioxoisoindol-2-yl)-4-oxo-4-pyrrolidin-1-ylbutan-2-yl]carbamate;formonitrile
CID 142948949

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-fluoro-3-(6-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-fluoro-3-(6-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)propan-2-yl]carbamate (CID 170603919) is tert-butyl N-[(2S)-1-fluoro-3-(6-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-fluoro-3-(6-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-fluoro-3-(6-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)propan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](CF)CN1CCc2cc(F)ccc2C1=O.
What is the InChIKey of tert-butyl N-[(2S)-1-fluoro-3-(6-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)propan-2-yl]carbamate?
The InChIKey is YCVOSXSRMSYDHR-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H22F2N2O3/c1-17(2,3)24-16(23)20-13(9-18)10-21-7-6-11-8-12(19)4-5-14(11)15(21)22/h4-5,8,13H,6-7,9-10H2,1-3H3,(H,20,23)/t13-/m1/s1.
What are the key properties of tert-butyl N-[(2S)-1-fluoro-3-(6-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)propan-2-yl]carbamate?
tert-butyl N-[(2S)-1-fluoro-3-(6-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)propan-2-yl]carbamate has a molecular weight of 340.37 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-fluoro-3-(6-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)propan-2-yl]carbamate is sourced from PubChem (CID 170603919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).